tritosulfuron_CONF16_water

Title:	tritosulfuron_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426934
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9F6N5O4S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
tritosulfuron_CONF16_water
S	2.481853	0.087068	1.665955
F	1.082357	1.088422	-0.906501
F	2.821281	2.356052	-1.010571
F	2.140969	1.307424	-2.747791
F	-4.835625	-1.111937	-2.113420
F	-5.689968	-1.618609	-0.204714
F	-5.959186	0.357077	-1.015699
O	2.474560	1.536778	1.678756
O	3.013350	-0.622131	2.809883
O	1.213458	-2.544672	1.125058
O	-2.401071	2.595033	1.055749
N	0.879416	-0.326380	1.467848
N	-0.833440	-1.703835	0.690095
N	-2.921334	-1.167252	-0.061999
N	-1.569097	0.484893	0.912600
N	-3.714874	1.046859	0.140802
C	3.320072	-0.520887	0.208751
C	3.189536	0.025384	-1.079235
C	4.177020	-1.587699	0.433829
C	3.938334	-0.532115	-2.105541
C	2.307832	1.197673	-1.429319
C	4.916768	-2.127352	-0.607074
C	4.795761	-1.599186	-1.875863
C	0.481368	-1.580629	1.106418
C	-1.795698	-0.756578	0.511972
C	-3.815698	-0.211555	-0.210976
C	-2.544913	1.348903	0.703624
C	-5.098949	-0.643014	-0.893612
C	-1.152125	3.018624	1.619659
H	4.280564	-2.011418	1.421076
H	3.866490	-0.140345	-3.109239
H	0.198358	0.440507	1.406841
H	5.580271	-2.958550	-0.414296
H	5.364780	-2.009824	-2.698357
H	-1.086962	-2.642174	0.401512
H	-0.335994	2.873052	0.912790
H	-0.938994	2.492746	2.549306
H	-1.270290	4.078495	1.822216

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C17	1.787642
S1	N12	1.666730
S1	O8	1.449785
S1	O9	1.447074
F2	C21	1.336811
F3	C21	1.334474
F4	C21	1.333513
F5	C28	1.333102
F6	C28	1.332543
F7	C28	1.324800
O10	C24	1.210654
O11	C29	1.434326
O11	C27	1.302890
N12	C24	1.364630
N12	H32	1.027462
N13	C24	1.384639
N13	C25	1.361971
N13	H35	1.013920
N14	C25	1.328590
N14	C26	1.317360
N15	C25	1.324047
N15	C27	1.320000
N16	C27	1.332970
N16	C26	1.310542
C17	C18	1.405119
C17	C19	1.386762
C18	C21	1.508052
C18	C20	1.387374
C19	C22	1.386337
C19	H30	1.079313
C20	C23	1.388011
C20	H31	1.079840
C22	C23	1.379648
C22	H33	1.080875
C23	H34	1.081158
C26	C28	1.516206
C29	H36	1.089461
C29	H37	1.089135
C29	H38	1.085504

Solvation input


CPCM Dielectric	-0.04678361Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2073.01095627	Eh
Nuclear Repulsion	3299.90318574	Eh
Electronic Energy	-5372.91414201	Eh
One Electron Energy	-9419.85362071	Eh
Two Electron Energy	4046.93947869	Eh
Potential Energy	-4139.17243635	Eh
Kinetic Energy	2066.16148008	Eh
Virial Ratio	2.00331507
Dispersion correction	-0.021417040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.28180	-23.07468	1.20712
y	-2.03693	1.53340	-0.50353
z	9.55543	-10.90141	-1.34598
μ [Debye]			4.77043

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2073.01095627	Eh
Final Single Point Energy	-2073.03237331
CPCM Dielectric	-0.04678361	Eh
Nuclear Repulsion	3299.90318574	Eh
Dispersion correction	-0.021417040	Eh

Report data

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